MMsINC Database Search


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MMsINC code: MMs03432703

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

ONC(N)c1nc2ncccc2n1C

InChI:

InChI=1/C8H11N5O/c1-13-5-3-2-4-10-7(5)11-8(13)6(9)12-14/h2-4,6,12,14H,9H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7271 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -0.54973	SlogP: 0.3591	Reactive groups: 0

Topological Properties
Globularity: 0.0717645	Sterimol/B1: 1.99039	Sterimol/B2: 2.99341	Sterimol/B3: 3.15701
Sterimol/B4: 5.99725	Sterimol/L: 11.2252

Surface and Volume Properties
Accessible surface: 382.455	Positive charged surface: 286.471	Negative charged surface: 95.9834	Volume: 177.5
Hydrophobic surface: 214.826	Hydrophilic surface: 167.629

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.