MMsINC Database Search


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MMsINC code: MMs02812852

Type: Neutral
Formula: C₁₃H₁₈N₆O₃

SMILES:

OC(=O)C(N)Cn1c2ncnc(NC\C=C(\CO)/C)c2nc1

InChI:

InChI=1/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0502 kcal/mol

Physical Properties
Molecular Weight: 306.326 g/mol	logS: -1.4811	SlogP: -0.1449	Reactive groups: 0

Topological Properties
Globularity: 0.0476396	Sterimol/B1: 2.95315	Sterimol/B2: 3.01895	Sterimol/B3: 3.90992
Sterimol/B4: 5.92436	Sterimol/L: 17.8675

Surface and Volume Properties
Accessible surface: 560.925	Positive charged surface: 416.725	Negative charged surface: 144.201	Volume: 281.125
Hydrophobic surface: 259.439	Hydrophilic surface: 301.486

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.