MMsINC Database Search


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MMsINC code: MMs02315473

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1(c2c(cc(N)cc2)c2cc(N)ccc12)CC

InChI:

InChI=1/C14H15N3/c1-2-17-13-5-3-9(15)7-11(13)12-8-10(16)4-6-14(12)17/h3-8H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9415 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.18444	SlogP: 3.2452	Reactive groups: 0

Topological Properties
Globularity: 0.037603	Sterimol/B1: 2.04262	Sterimol/B2: 2.56642	Sterimol/B3: 3.40993
Sterimol/B4: 8.18389	Sterimol/L: 12.5069

Surface and Volume Properties
Accessible surface: 448.544	Positive charged surface: 286.786	Negative charged surface: 150.106	Volume: 229.375
Hydrophobic surface: 302.881	Hydrophilic surface: 145.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.