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MMsINC code: MMs02183580

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

O=C(NCCc1[nH]cnc1)C1=NC=NC1

InChI:

InChI=1/C9H11N5O/c15-9(8-4-11-6-14-8)12-2-1-7-3-10-5-13-7/h3,5-6H,1-2,4H2,(H,10,13)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5482 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -1.30294	SlogP: -0.44873	Reactive groups: 0

Topological Properties
Globularity: 0.0543121	Sterimol/B1: 2.50337	Sterimol/B2: 3.56292	Sterimol/B3: 3.68476
Sterimol/B4: 4.39718	Sterimol/L: 14.7624

Surface and Volume Properties
Accessible surface: 424.761	Positive charged surface: 338.324	Negative charged surface: 86.4366	Volume: 191.375
Hydrophobic surface: 246.907	Hydrophilic surface: 177.854

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

MMs02183581
MDPI-ZINC03851933