MMsINC Database Search


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MMsINC code: MMs02296665

Type: Neutral
Formula: C₈H₉N₅O

SMILES:

OC\C=C\c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C8H9N5O/c9-7-6-8(11-4-10-7)13-5(12-6)2-1-3-14/h1-2,4,14H,3H2,(H3,9,10,11,12,13)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9977 kcal/mol

Physical Properties
Molecular Weight: 191.194 g/mol	logS: -1.61274	SlogP: -0.0594	Reactive groups: 0

Topological Properties
Globularity: 0.0114652	Sterimol/B1: 2.41504	Sterimol/B2: 2.76696	Sterimol/B3: 3.06611
Sterimol/B4: 5.23975	Sterimol/L: 13.4832

Surface and Volume Properties
Accessible surface: 393.098	Positive charged surface: 292.872	Negative charged surface: 100.226	Volume: 172.125
Hydrophobic surface: 134.131	Hydrophilic surface: 258.967

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.