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MMsINC code: MMs02312252

Type: Neutral
Formula: C₉H₁₁N₅

SMILES:

[NH3+]C(Cc1ccccc1)c1nnn[n-]1

InChI:

InChI=1/C9H10N5/c10-8(9-11-13-14-12-9)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2/q-1/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5192 kcal/mol

Physical Properties
Molecular Weight: 189.222 g/mol	logS: -0.66157	SlogP: -0.55003	Reactive groups: 0

Topological Properties
Globularity: 0.108241	Sterimol/B1: 3.18893	Sterimol/B2: 3.33163	Sterimol/B3: 3.54209
Sterimol/B4: 3.59687	Sterimol/L: 13.0615

Surface and Volume Properties
Accessible surface: 386.032	Positive charged surface: 192.824	Negative charged surface: 193.208	Volume: 183
Hydrophobic surface: 218.82	Hydrophilic surface: 167.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

MMs02312253
NCID-ZINC01677194