MMsINC Database Search


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MMsINC code: MMs03213908

Type: Neutral
Formula: C₁₂H₁₅N₅O₃

SMILES:

OC1CC(n2c3N=C(NC(=O)c3nc2)N)C(=C)C1CO

InChI:

InChI=1/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.296 kcal/mol

Physical Properties
Molecular Weight: 277.284 g/mol	logS: -1.3089	SlogP: -0.8614	Reactive groups: 0

Topological Properties
Globularity: 0.163018	Sterimol/B1: 2.17305	Sterimol/B2: 3.11764	Sterimol/B3: 4.74893
Sterimol/B4: 5.48379	Sterimol/L: 13.0641

Surface and Volume Properties
Accessible surface: 482.203	Positive charged surface: 340.914	Negative charged surface: 141.289	Volume: 243.5
Hydrophobic surface: 178.38	Hydrophilic surface: 303.823

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.