MMsINC Database Search


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MMsINC code: MMs03405995

Type: Neutral
Formula: C₁₅H₂₁N₅-2

SMILES:

n1c/2cccc1\C(=N\CC[N-]CC[N-]CC\N=C\2/C)\C

InChI:

InChI=1/C15H21N5/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12/h3-5H,6-11H2,1-2H3/q-2/b18-12-,19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.193 kcal/mol

Physical Properties
Molecular Weight: 271.368 g/mol	logS: -0.97816	SlogP: 2.4606	Reactive groups: 0

Topological Properties
Globularity: 0.0431678	Sterimol/B1: 2.77947	Sterimol/B2: 3.03506	Sterimol/B3: 3.10275
Sterimol/B4: 7.94	Sterimol/L: 12.3216

Surface and Volume Properties
Accessible surface: 492.608	Positive charged surface: 340.2	Negative charged surface: 152.409	Volume: 284.375
Hydrophobic surface: 433.09	Hydrophilic surface: 59.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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.