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MMsINC code: MMs02252131

Type: Tautomer
Formula: C₁₃H₁₅N₃

SMILES:

[nH]1c2CCCCc2c2cc(ccc12)C(N)=N

InChI:

InChI=1/C13H15N3/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h5-7,16H,1-4H2,(H3,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7236 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -3.21647	SlogP: 2.33071	Reactive groups: 0

Topological Properties
Globularity: 0.0242248	Sterimol/B1: 2.9319	Sterimol/B2: 2.96962	Sterimol/B3: 3.19549
Sterimol/B4: 5.51946	Sterimol/L: 13.7369

Surface and Volume Properties
Accessible surface: 423.656	Positive charged surface: 302.894	Negative charged surface: 114.95	Volume: 216.375
Hydrophobic surface: 284.589	Hydrophilic surface: 139.067

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02252130
NCID-ZINC01598645