MMsINC Database Search


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MMsINC code: MMs02438506

Type: Neutral
Formula: C₁₄H₁₇N₅

SMILES:

n1c(C)c(N=Nc2cc(ccc2C)C)c(nc1N)C

InChI:

InChI=1/C14H17N5/c1-8-5-6-9(2)12(7-8)18-19-13-10(3)16-14(15)17-11(13)4/h5-7H,1-4H3,(H2,15,16,17)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6797 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -3.76433	SlogP: 3.70788	Reactive groups: 0

Topological Properties
Globularity: 0.0740823	Sterimol/B1: 2.56602	Sterimol/B2: 2.82339	Sterimol/B3: 4.40851
Sterimol/B4: 7.27381	Sterimol/L: 14.7747

Surface and Volume Properties
Accessible surface: 507.476	Positive charged surface: 332.809	Negative charged surface: 174.667	Volume: 259.75
Hydrophobic surface: 401.226	Hydrophilic surface: 106.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.