MMsINC Database Search


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MMsINC code: MMs03218636

Type: Neutral
Formula: C₇H₉N₅O

SMILES:

OCCn1c-2ncnc-2c(nc1)N

InChI:

InChI=1/C7H9N5O/c8-6-5-7(10-3-9-5)12(1-2-13)4-11-6/h3-4,13H,1-2,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4536 kcal/mol

Physical Properties
Molecular Weight: 179.183 g/mol	logS: -1.19555	SlogP: -0.3812	Reactive groups: 0

Topological Properties
Globularity: 0.113187	Sterimol/B1: 2.55812	Sterimol/B2: 2.6449	Sterimol/B3: 3.5397
Sterimol/B4: 6.65087	Sterimol/L: 10.6977

Surface and Volume Properties
Accessible surface: 353.838	Positive charged surface: 268.273	Negative charged surface: 85.5654	Volume: 159.75
Hydrophobic surface: 161.519	Hydrophilic surface: 192.319

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.