MMsINC Database Search


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MMsINC code: MMs01958847

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

OC(=O)C1CCCN(C1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C11H13N5O2/c17-11(18)7-2-1-3-16(4-7)10-8-9(13-5-12-8)14-6-15-10/h5-7H,1-4H2,(H,17,18)(H,12,13,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4506 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -2.01531	SlogP: 0.6539	Reactive groups: 0

Topological Properties
Globularity: 0.0497264	Sterimol/B1: 2.54419	Sterimol/B2: 2.9321	Sterimol/B3: 3.59348
Sterimol/B4: 6.51164	Sterimol/L: 13.774

Surface and Volume Properties
Accessible surface: 439.243	Positive charged surface: 347.948	Negative charged surface: 91.2947	Volume: 218.375
Hydrophobic surface: 239.816	Hydrophilic surface: 199.427

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01958848
IBS-ZINC06645432